MMsINC Database Search


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MMsINC code: MMs00562934

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O(CC#C)c1ccc(cc1OC)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C19H16O3/c1-3-13-22-18-12-10-15(14-19(18)21-2)9-11-17(20)16-7-5-4-6-8-16/h1,4-12,14H,13H2,2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.754 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -4.98292	SlogP: 3.60331	Reactive groups: 1

Topological Properties
Globularity: 0.00437218	Sterimol/B1: 2.02374	Sterimol/B2: 2.37387	Sterimol/B3: 2.37703
Sterimol/B4: 8.33175	Sterimol/L: 18.7516

Surface and Volume Properties
Accessible surface: 586.167	Positive charged surface: 306.546	Negative charged surface: 279.621	Volume: 299.5
Hydrophobic surface: 504.932	Hydrophilic surface: 81.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.